ID: ALA2286822

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O2

Molecular Weight: 300.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1oc2cccc(NC(=O)c3cccnc3Cl)c2c1C

Standard InChI:  InChI=1S/C16H13ClN2O2/c1-9-10(2)21-13-7-3-6-12(14(9)13)19-16(20)11-5-4-8-18-15(11)17/h3-8H,1-2H3,(H,19,20)

Standard InChI Key:  CXWUBLVLBMCKTQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.75

Molecular Weight (Monoisotopic): 300.0666

AlogP: 4.35

#Rotatable Bonds: 2

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.88

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.38

References

1. ODA M, SASAKI N, SAKAKI T, NONAKA N, YAMAGISHI K, TOMITA H.  (1992)  Structure-Activity Relationships of 2-Chloropyridine-3-carboxamide Fungicides,  17  (2): [10.1584/jpestics.17.2_91]

Source

Source(1):

• Scientific Literature